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Di-Tert-Butyl Phosphite
CAS: 13086-84-5 | C8H19O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13086-84-5
Molecular Formula:
C8H19O3P
Molecular Mass:
194.21 g/mol
Names and Synonyms:
Di-Tert-Butyl Phosphite
Phosphonic acid, bis(1,1-dimethylethyl) ester
Phosphonic acid, di-tert-butyl ester
tert-Butyl phosphonate ((C4H9O)2PH(O))
Di-tert-butyl phosphonate
Di-tert-butyl phosphite
tert-Butyl phosphite ((C4H9O)2P(OH))
2-Methyl-2-[(2-methylpropan-2-yl)oxyphosphonoyloxy]propane
Identifiers:
SMILES:
CC(C)(C)O[PH](=O)OC(C)(C)C
InChI:
InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h12H,1-6H3
Key Properties
Boiling Point
62-62.5 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
>235 °C (decomp) @ Solvent: Hexane
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.21 g/mol | CAS Common Chemistry |
| 194.21099999999998 g/mol | RDKit | |
| 194.10718109799998 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.975 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 62-62.5 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19O3P/c1-7(2,3)10-12(9)11-8(4,5)6/h12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLMXUWAUCZMWOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >235 °C (decomp) @ Solvent: Hexane | CAS Common Chemistry |
| Name | Di-tert-butyl phosphite | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.0063000000000013 | RDKit |
| Molar Refractivity | 50.67750000000003 | RDKit |
